2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane

C25H45NO — CID 167053112

IUPAC2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane
SMILESCC(C)(CC1CCCC2(CCN(C(C)(C)C)C2)C1)C1CCC2(CC1)COC2
InChIInChI=1S/C25H45NO/c1-22(2,3)26-14-13-24(17-26)10-6-7-20(16-24)15-23(4,5)21-8-11-25(12-9-21)18-27-19-25/h20-21H,6-19H2,1-5H3
InChIKeyHCQMPGOFYJQSMZ-UHFFFAOYSA-N
MW375.64 g/mol
LogP6.29
Rot. Bonds3

About 2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane

2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane (PubChem CID 167053112) has the molecular formula C25H45NO and a molecular weight of 375.64 g/mol. Its IUPAC name is 2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane
PubChem CID167053112
Molecular FormulaC25H45NO
Molecular Weight375.64 g/mol
Exact Mass375.35
IUPAC Name2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane
SMILESCC(C)(CC1CCCC2(CCN(C(C)(C)C)C2)C1)C1CCC2(CC1)COC2
InChIInChI=1S/C25H45NO/c1-22(2,3)26-14-13-24(17-26)10-6-7-20(16-24)15-23(4,5)21-8-11-25(12-9-21)18-27-19-25/h20-21H,6-19H2,1-5H3
InChIKeyHCQMPGOFYJQSMZ-UHFFFAOYSA-N
XLogP6.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.64
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane?
The IUPAC name of 2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane (CID 167053112) is 2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane.
What is the SMILES notation for 2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane?
The canonical SMILES for 2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane is CC(C)(CC1CCCC2(CCN(C(C)(C)C)C2)C1)C1CCC2(CC1)COC2.
What is the InChIKey of 2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane?
The InChIKey is HCQMPGOFYJQSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO/c1-22(2,3)26-14-13-24(17-26)10-6-7-20(16-24)15-23(4,5)21-8-11-25(12-9-21)18-27-19-25/h20-21H,6-19H2,1-5H3.
What are the key properties of 2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane?
2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane has a molecular weight of 375.64 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[2-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)propyl]-2-azaspiro[4.5]decane is sourced from PubChem (CID 167053112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).